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Molecule
3,4-Dimethylbenzyl Chloride
CAS: 102-46-5 · C9H11Cl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 102-46-5
- Molecular Formula
- C9H11Cl
- Molecular Mass
- 154.64 g/mol
Identifiers
CAS Registry Number
102-46-5
SMILES
Cc1ccc(CCl)cc1C
InChI Key
UBQRAAXAHIKWRI-UHFFFAOYSA-N
InChI
InChI=1S/C9H11Cl/c1-7-3-4-9(6-10)5-8(7)2/h3-5H,6H2,1-2H3
Names and Synonyms
- 3,4-Dimethylbenzyl Chloride Synonym
- Benzene, 4-(chloromethyl)-1,2-dimethyl- Synonym
- 4-(Chloromethyl)-1,2-dimethylbenzene Synonym
- 3,4-Dimethylbenzyl chloride Synonym
- 1,2-Dimethyl-4-chloromethylbenzene Synonym
- NSC 62669 Synonym
- 4-(Chloromethyl)-o-xylene Synonym
- 1-(Chloromethyl)-3,4-dimethylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.64 g/mol | CAS Common Chemistry |
| 154.64000000000001 g/mol | RDKit | |
| 154.637 g/mol | chempirical lib | |
| Canonical SMILES | ClCC1=CC=C(C(=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11Cl/c1-7-3-4-9(6-10)5-8(7)2/h3-5H,6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UBQRAAXAHIKWRI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,4-Dimethylbenzyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.0422400000000014 | RDKit |
| 3.0422 | RDKit | |
| 3.01 | chempirical lib | |
| Molar Refractivity | 45.47300000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 154.054928032 g/mol | RDKit |
| Boiling Point | 116-117 °C @ 24 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 154.64 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11Cl.
